N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 591334
• 分子式: C17H15F2N5OS
• 平均质量: 375.3957064
• 单一同位素质量: 375.09653757
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(nns1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1snnc1C
• InChI: InChI=1S/C17H15F2N5OS/c1-9-16(26-23-22-9)17(25)21-13-3-2-4-14-11(13)8-20-24(14)15-6-5-10(18)7-12(15)19/h5-8,13H,2-4H2,1H3,(H,21,25)
• InChIKey: PVVCLJJOJARCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.531746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7486117
• LogD (pH = 7.4): 2.7484064
• Log P: 2.7486916
• 摩尔折射率: 94.3271 cm^3
• 极化性: 34.596252 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3